9606354
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
17
17
9
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
5
6
7
8
8
8
9
9
9
10
11
11
11
12
12
12
13
13
13
14
14
16
16
17
17
18
19
20
20
21
21
22
22
22
24
25
25
26
29
30
30
31
31
32
32
33
24
28
29
14
27
15
23
27
13
15
36
10
23
46
26
15
20
21
16
17
26
23
34
35
18
19
18
37
19
38
39
40
24
41
25
42
27
29
30
28
28
43
44
31
32
45
33
47
33
48
49
1
1
1
1
1
2
2
2
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
2
1
1
1
2
2
1
1
1
2
1
1
1
1
2
1
1
10
-1
9
26
12
44
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
2
3.732
11.5263
9.7942
2.866
6.3301
8.9282
4.5981
5.4641
6.3301
3.732
7.1962
4.5981
8.9282
3.732
8.0622
7.1962
8.9282
8.0622
2.866
4.5981
10.6603
5.4641
2.866
4.5981
6.3301
9.7942
3.732
11.5263
10.6603
12.3923
11.5263
12.3923
4.386
3.9875
5.135
8.0622
6.6592
9.4651
8.0622
2.3291
5.135
5.135
5.7932
10.1233
4.9272
12.9292
11.5263
12.9292
-5.75
-6.75
3.75
3.75
-2.25
-1.25
5.25
-2.25
0.25
0.75
-3.75
2.25
-1.25
3.25
-2.75
1.75
3.25
2.25
3.75
-4.25
-4.25
5.25
-0.75
-5.25
-5.25
1.75
4.75
-5.75
4.75
6.25
5.25
6.75
6.25
-0.6674
-1.3577
-2.56
1.13
3.56
1.94
4.37
-3.94
-3.94
-5.56
2.06
6.56
0.56
4.94
7.37
6.56
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
11
11
12
12
14
14
16
17
20
21
22
22
24
25
29
30
31
32
20
21
16
17
18
19
18
19
24
25
29
30
28
28
31
32
33
33
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
718
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B39000600000000000000000000000000000000003060C0000000000000015000001F02180000000C06C1982C300E82E20400A80231F318009208002425001A8AC1AE0ED80C66B285B73B963B28E4DE1188A98798C8208E24000020000000044800004000000008000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazono]methyl]phenyl] 2-fluorobenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-fluorobenzoic acid [4-[(E)-[[2-[[(3,4-dichlorophenyl)-oxomethyl]amino]-1-oxoethyl]hydrazinylidene]methyl]phenyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(E)-[2-[(3,4-dichlorophenyl)carbonylamino]ethanoylhydrazinylidene]methyl]phenyl] 2-fluoranylbenzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-fluorobenzoic acid [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazono]methyl]phenyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C23H16Cl2FN3O4/c24-18-10-7-15(11-19(18)25)22(31)27-13-21(30)29-28-12-14-5-8-16(9-6-14)33-23(32)17-3-1-2-4-20(17)26/h1-12H,13H2,(H,27,31)(H,29,30)/b28-12+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BCNPEUFHJSIAGP-KVSWJAHQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
487.05019
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C23H16Cl2FN3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
488.295243
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)C=NNC(=O)CNC(=O)C3=CC(=C(C=C3)Cl)Cl)F
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)CNC(=O)C3=CC(=C(C=C3)Cl)Cl)F
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
96.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
487.05019
33
0
0
0
1
1
0
0
1
4